N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

C60H109NO8 — CID 133081970

IUPACN-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILESC=C(CCc1ccccc1)OC[C@H]1O[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H109NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-46-56(63)61-53(54(62)45-41-36-34-32-30-28-17-15-13-11-9-7-5-2)49-68-60-59(66)58(65)57(64)55(69-60)50-67-51(3)47-48-52-43-39-38-40-44-52/h38-40,43-44,53-55,57-60,62,64-66H,3-37,41-42,45-50H2,1-2H3,(H,61,63)/t53-,54+,55+,57-,58-,59+,60-/m0/s1
InChIKeyAACQUTZHAXVZEB-MMSUBXCOSA-N
MW972.53 g/mol
LogP14.68
Rot. Bonds49

About N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide (PubChem CID 133081970) has the molecular formula C60H109NO8 and a molecular weight of 972.53 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
PubChem CID133081970
Molecular FormulaC60H109NO8
Molecular Weight972.53 g/mol
Exact Mass971.82
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILESC=C(CCc1ccccc1)OC[C@H]1O[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H109NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-46-56(63)61-53(54(62)45-41-36-34-32-30-28-17-15-13-11-9-7-5-2)49-68-60-59(66)58(65)57(64)55(69-60)50-67-51(3)47-48-52-43-39-38-40-44-52/h38-40,43-44,53-55,57-60,62,64-66H,3-37,41-42,45-50H2,1-2H3,(H,61,63)/t53-,54+,55+,57-,58-,59+,60-/m0/s1
InChIKeyAACQUTZHAXVZEB-MMSUBXCOSA-N
XLogP14.68
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.53
LogP ≤ 514.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide (CID 133081970) is N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide is C=C(CCc1ccccc1)OC[C@H]1O[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The InChIKey is AACQUTZHAXVZEB-MMSUBXCOSA-N. The full InChI is InChI=1S/C60H109NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-46-56(63)61-53(54(62)45-41-36-34-32-30-28-17-15-13-11-9-7-5-2)49-68-60-59(66)58(65)57(64)55(69-60)50-67-51(3)47-48-52-43-39-38-40-44-52/h38-40,43-44,53-55,57-60,62,64-66H,3-37,41-42,45-50H2,1-2H3,(H,61,63)/t53-,54+,55+,57-,58-,59+,60-/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide has a molecular weight of 972.53 g/mol, XLogP of 14.68, 49 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 133081970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).